[molpro-user] NBO program does not save orbitals

[Seth Olsen]

Hi Molpro-User,

I am trying to use the NBO program to generate a set of NLMO's from a CASSCF wavefunction.  The program goes through the routine and prints the NPA charges, but when I try to use the NLMO orbitals, the program dies, saying that the record specified on the save directive has no contents.  What am I missing?  I attach an example output (with input echoed) for reproduction of the problem.

Many Thanks,

Seth

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Seth Olsen
ARC Australian Research Fellow
6-431 Physics Annexe
School of Mathematics and Physics
The University of Queensland
Brisbane QLD 4072 Australia
seth.olsen at uq.edu.au
+61 7 3365 2816
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